Systematic Merging of Nonfullerene Acceptor π-Extension and Tetrafluorination Strategies Affords Polymer Solar Cells with >16% Efficiency

化学 聚合物太阳能电池 堆积 有机太阳能电池 接受者 聚合物 卤化 结晶度 结晶学 光化学 有机化学 物理 凝聚态物理
作者
Guoping Li,Xiaohua Zhang,Leighton O. Jones,Joaquin M. Alzola,S. Mukherjee,Liang‐Wen Feng,Weigang Zhu,Charlotte L. Stern,Wei Huang,Junsheng Yu,Vinod K. Sangwan,Dean M. DeLongchamp,Kevin L. Kohlstedt,Michael R. Wasielewski,Mark C. Hersam,George C. Schatz,Antonio Facchetti,Tobin J. Marks
出处
期刊:Journal of the American Chemical Society [American Chemical Society]
卷期号:143 (16): 6123-6139 被引量:155
标识
DOI:10.1021/jacs.1c00211
摘要

The end-capping group (EG) is the essential electron-withdrawing component of nonfullerene acceptors (NFAs) in bulk heterojunction (BHJ) organic solar cells (OSCs). To systematically probe the impact of two frequent EG functionalization strategies, π-extension and halogenation, in A-DAD-A type NFAs, we synthesized and characterized four such NFAs: BT-BIC, LIC, L4F, and BO-L4F. To assess the relative importance of these strategies, we contrast these NFAs with the baseline acceptors, Y5 and Y6. Up to 16.6% power conversion efficiency (PCE) in binary inverted OSCs with BT-BO-L4F combining π-extension and halogenation was achieved. When these two factors are combined, the effect on optical absorption is cumulative. Single-crystal π–π stacking distances are similar for the EG strategies of π-extension. Increasing the alkyl substituent length from BT-L4F to BT-BO-L4F significantly alters the packing motif and eliminates the EG core interactions of BT-L4F. Electronic structure computations reveal some of the largest NFA π–π electronic couplings observed to date, 103.8 meV in BT-L4F and 47.5 meV in BT-BO-L4F. Computed electronic reorganization energies, 132 and 133 meV for BT-L4F and BT-BO-L4F, respectively, are also lower than Y6 (150 meV). BHJ blends show preferential π-face-on orientation, and both fluorination and π-extension increase NFA crystallinity. Femto/nanosecond transient absorption spectroscopy (fs/nsTA) and integrated photocurrent device analysis (IPDA) indicate that π-extension modifies the phase separation to enhance film ordering and carrier mobility, while fluorination suppresses unimolecular recombination. This systematic study highlights the synergistic effects of NFA π-extension and fluorination in affording efficient OSCs and provides insights into designing next-generation materials.
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